4f-Electron localization in Ce-embedded Co 6 Te 8 clusters for enhanced CO 2 reduction catalysis

Physical Chemistry Chemical Physics 2026

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Authors: Zhiyuan Zhang, Jiarui Li, Pawel M. Kozlowski, Wang Cong, Kamran Akbar, Yanning Zhang, Georg Schreckenbach, Yang Gao, Zhiming M. Wang
DOI: 10.1039/d5cp04029a
Cited by: 1
References: 78

Abstract

RR pathway, suggesting its superior catalytic performance. This behavior arises from the unique participation of Ce 4f states, which enhance both π* antibonding population and Pauli repulsion at the Co-CO interface. These two effects jointly weaken the net interaction, making CO desorption most favorable on Ce@cage and thereby accelerating the catalytic cycle. Additionally, 4f electron localization narrows the HOMO-LUMO energy gap, further increasing the electronic reactivity of the cluster. These findings highlight 4f electron localization as a key descriptor for designing high-performance molecular catalysts based on chalcogenide clusters.

Fields of Study & Subjects

CO2 Reduction Techniques and Catalysts Catalysts for Methane Reforming Ammonia Synthesis and Nitrogen Reduction

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
5
Pages
3262–3271
Publication date
1 January 2026
Language
EN